LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.9200809 3.9200809 3.9200809 Created orthogonal box = (0 -42.220563 0) to (21.110282 42.220563 3.9200809) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0955852 5.0955852 3.9200809 Created 231 atoms using lattice units in orthogonal box = (0 -42.220563 0) to (21.110282 42.220563 3.9200809) create_atoms CPU = 0.000 seconds 231 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0955852 5.0955852 3.9200809 Created 233 atoms using lattice units in orthogonal box = (0 -42.220563 0) to (21.110282 42.220563 3.9200809) create_atoms CPU = 0.000 seconds 233 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 21 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 464 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_102190350384_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.492 | 4.492 | 4.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2577.4553 0 -2577.4553 42743.617 57 0 -2667.2355 0 -2667.2355 16973.287 Loop time of 0.180939 on 1 procs for 57 steps with 464 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2577.45531828005 -2667.23316245488 -2667.23545055701 Force two-norm initial, final = 162.74698 0.14032099 Force max component initial, final = 47.587964 0.02644243 Final line search alpha, max atom move = 1 0.02644243 Iterations, force evaluations = 57 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17458 | 0.17458 | 0.17458 | 0.0 | 96.48 Neigh | 0.0039039 | 0.0039039 | 0.0039039 | 0.0 | 2.16 Comm | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008059 | | | 0.45 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65582 ave 65582 max 65582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65582 Ave neighs/atom = 141.34052 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -2667.2355 0 -2667.2355 16973.287 6987.842 67 0 -2667.6533 0 -2667.6533 321.59411 7030.051 Loop time of 0.0207475 on 1 procs for 10 steps with 464 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2667.23545055701 -2667.65212214233 -2667.65332752972 Force two-norm initial, final = 135.61621 3.2394773 Force max component initial, final = 110.04476 2.9685634 Final line search alpha, max atom move = 0.00016815709 0.00049918498 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019917 | 0.019917 | 0.019917 | 0.0 | 96.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018013 | 0.00018013 | 0.00018013 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006507 | | | 3.14 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65412 ave 65412 max 65412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65412 Ave neighs/atom = 140.97414 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.681 | 4.681 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2667.6533 0 -2667.6533 321.59411 Loop time of 5.81e-07 on 1 procs for 0 steps with 464 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65246 ave 65246 max 65246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65246 Ave neighs/atom = 140.61638 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1981921 ghost atom cutoff = 8.1981921 binsize = 4.0990961, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.198192119598389 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.681 | 4.681 | 4.681 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2667.6533 -2667.6533 21.082943 85.207067 3.9133765 321.59411 321.59411 283.14643 682.68414 -1.0482435 2.4754661 339.66946 Loop time of 4.41e-07 on 1 procs for 0 steps with 464 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32623 ave 32623 max 32623 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65246 ave 65246 max 65246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65246 Ave neighs/atom = 140.61638 Neighbor list builds = 0 Dangerous builds = 0 464 -2667.65332752972 eV 2.47546610481934 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00